Information card for entry 2019526

Structure parameters

• Chemical name: Poly[[diaquadi-μ-chlorido-μ-(1,4,7,10,13,16-hexaoxacyclooctadecane)-dicaesium(I)] dihydrate]
• Formula: C12 H32 Cl2 Cs2 O10
• Calculated formula: C12 H32 Cl2 Cs2 O10
• SMILES: C1COCCOCCOCCOCCOCCO1.[Cl-].[Cs+].O.O.[Cl-].[Cs+].O.O
• Title of publication: Two crown-ether-coordinated caesium halogen salts
• Authors of publication: van Well, Natalija; Klein, Christian; Ritter, Franz; Assmus, Wolf; Krellner, Cornelius; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 455 - 459
• a: 14.2567 ± 0.0006 Å
• b: 10.4542 ± 0.0004 Å
• c: 16.0386 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2390.43 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes